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Xinjiang Institute of Physical and Chemical Technology has established the largest database of computational nonlinear optical crystal materials to date

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2023-10-24 13:54:17
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Modern laser technology urgently requires nonlinear optical materials that can generate coherent light through second harmonic generation. However, only a small portion of the nonlinear optical properties of non centrosymmetric crystal materials have been experimentally or theoretically studied, and exploration for high-performance nonlinear optical crystal materials is still very limited.


Recently, researchers Yang Zhihua and Pan Shilie from the Xinjiang Institute of Physical and Chemical Technology of the Chinese Academy of Sciences and others published research papers in Science China Materials, establishing the largest database of computational nonlinear optical crystal materials to date.

Key points of this article


The database established includes 2354 non centrosymmetric crystal structures, as well as their frequency doubling coefficients and bandgaps.

2 provides calculation details of theoretical data and comparative verification with experimental data, as well as a detailed description of the database.

One of the important features of this database is that it contains a large number of new thermodynamic stable and metastable structures discovered through evolutionary algorithm search.

This study provides the possibility for finding new nonlinear optical materials with better performance.

Source: Sohu

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